Crystallography Open Database

Information card for entry 2020598

2020597 << 2020598 >> 2020599

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Structure parameters

Chemical name	[Tris(3-mesityl-5-methyl-1<i>H</i>-pyrazol-1-yl-\ κ<i>N</i>^2^)hydroborato]thallium(I) monohydrate
Formula	C39 H48 B N6 O Tl
Calculated formula	C39 H46 B N6 Tl
SMILES	[BH]12n3[n](c(c4c(cc(cc4C)C)C)cc3C)[Tl]([n]3n1c(cc3c1c(cc(cc1C)C)C)C)[n]1n2c(cc1c1c(cc(cc1C)C)C)C
Title of publication	Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)~3~}] and [Tl{HB(3-Ms-5-Mepz)~2~(3-Me-5-Mspz)}]
Authors of publication	Fujisawa, Kiyoshi; Shimizu, Masaya; Szilagyi, Robert K.
Journal of publication	Acta Crystallographica Section C
Year of publication	2016
Journal volume	72
Journal issue	11
Pages of publication	786 - 790
a	11.7826 ± 0.0011 Å
b	11.7826 ± 0.0011 Å
c	47.755 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5741.6 ± 0.8 Å³
Cell temperature	182 K
Ambient diffraction temperature	182 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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